1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine

C18H28BrNO — CID 2426187

IUPAC1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine
SMILESCc1cc(C)c(OCCCCN2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-14-6-9-20(10-7-14)8-4-5-11-21-18-16(3)12-15(2)13-17(18)19/h12-14H,4-11H2,1-3H3
InChIKeyDSRUNNBBZOHHPD-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine

1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine (PubChem CID 2426187) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine
PubChem CID2426187
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine
SMILESCc1cc(C)c(OCCCCN2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-14-6-9-20(10-7-14)8-4-5-11-21-18-16(3)12-15(2)13-17(18)19/h12-14H,4-11H2,1-3H3
InChIKeyDSRUNNBBZOHHPD-UHFFFAOYSA-N
XLogP4.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine?
The IUPAC name of 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine (CID 2426187) is 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine.
What is the SMILES notation for 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine?
The canonical SMILES for 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine is Cc1cc(C)c(OCCCCN2CCC(C)CC2)c(Br)c1.
What is the InChIKey of 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine?
The InChIKey is DSRUNNBBZOHHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-14-6-9-20(10-7-14)8-4-5-11-21-18-16(3)12-15(2)13-17(18)19/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine?
1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine has a molecular weight of 354.33 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-4-methylpiperidine is sourced from PubChem (CID 2426187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).